5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C20H22FN4O3S+ — CID 9113330

IUPAC5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](Cc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C20H21FN4O3S/c21-18-8-6-17(7-9-18)20-22-19(28-23-20)14-24-10-12-25(13-11-24)29(26,27)15-16-4-2-1-3-5-16/h1-9H,10-15H2/p+1
InChIKeyOGAJIUYXQCLHRH-UHFFFAOYSA-O
MW417.49 g/mol
LogP1.11
Rot. Bonds6

About 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 9113330) has the molecular formula C20H22FN4O3S+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID9113330
Molecular FormulaC20H22FN4O3S+
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](Cc2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C20H21FN4O3S/c21-18-8-6-17(7-9-18)20-22-19(28-23-20)14-24-10-12-25(13-11-24)29(26,27)15-16-4-2-1-3-5-16/h1-9H,10-15H2/p+1
InChIKeyOGAJIUYXQCLHRH-UHFFFAOYSA-O
XLogP1.11
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Fluorobenzyl)methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
CID 23723829
N-cyclohexyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 2243647
1-Benzyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 2960135
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 2989398
N-cyclohexyl-4-fluoro-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide
CID 16013455
N-Cyclohexyl-4-fluoro-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-YL]methyl}benzene-1-sulfonamide
CID 16013457
1-(3-Fluorobenzyl)-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 16190939
4-fluoro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 1247978
2-[benzenesulfonyl(methyl)amino]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 2219904
4-fluoro-N-isopropyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide
CID 2236117
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 2992808
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3237273

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 9113330) is 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is O=S(=O)(Cc1ccccc1)N1CC[NH+](Cc2nc(-c3ccc(F)cc3)no2)CC1.
What is the InChIKey of 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is OGAJIUYXQCLHRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN4O3S/c21-18-8-6-17(7-9-18)20-22-19(28-23-20)14-24-10-12-25(13-11-24)29(26,27)15-16-4-2-1-3-5-16/h1-9H,10-15H2/p+1.
What are the key properties of 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 417.49 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9113330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).